Linked Life Data

19905480

Source:http://linkedlifedata.com/resource/pubmed/id/19905480

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
4 Pt 2
pubmed:dateCreated
2009-11-12
pubmed:abstractText
In computational thermodynamics, a sequence of intermediate states is commonly introduced to connect two equilibrium states. We consider two cases where the choice of intermediate states is particularly important: minimizing statistical error in free-energy difference calculations and maximizing average acceptance probabilities in replica-exchange simulations. We derive bounds for these quantities in terms of the thermodynamic distance between the intermediates, and show that in both cases the intermediates should be chosen as equidistant points along a geodesic connecting the end states.
pubmed:commentsCorrections
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:status
MEDLINE
pubmed:month
Oct
pubmed:issn
1550-2376
pubmed:author
pubmed:issnType
Electronic
pubmed:volume
80
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
046705
pubmed:dateRevised
2010-1-21
pubmed:meshHeading
pubmed:year
2009
pubmed:articleTitle
Minimizing thermodynamic length to select intermediate states for free-energy calculations and replica-exchange simulations.
pubmed:affiliation
D E Shaw Research, New York, New York 10036, USA.
pubmed:publicationType
Journal Article